In silico docking and anti-cancer activity of the isolated compounds (alpha and beta amyrin) from methanolic bark extract of Shorea robusta
M. C. Kamaraj, K. Olikkavi, L. Vennila, S. Subashchandrabose, S. Mohan Raj
There is a constant demand to develop new, effective and affordable anti-cancer drugs. The traditional medicinal system is a valuable and alternative resource for identifying novel anti-cancer agents. The aim of the present study is to investigate the inhibitory activity of the compounds of methanolic bark extract of Shorea robusta on hepatocellular carcinoma by molecular docking studies on isolated compounds namely alpha amyrin and Beta amyrin. These compounds are used for docking on human oncogene protein 121p. Docking studies of designed compound were carried out using molecular docking server. The G recorded for alpha and beta amyrin binding with human Ras protein was -9.36 kcal/mol and -8.90 kcal/mol respectively. This insilico study demonstrates the interactions of active components of methanolic bark extract of Shorea robusta against hepatocellular carcinoma. Frontier singly occupied molecular orbitals (SOMO) were studied by Density functional theory (DFT) and Time dependent-DFT calculations.
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